2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide

C25H23ClN5O2S+ — CID 4240673

About 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 4240673) has the molecular formula C25H23ClN5O2S+ and a molecular weight of 493.01 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide
• PubChem CID: 4240673
• Molecular Formula: C25H23ClN5O2S+
• Molecular Weight: 493.01 g/mol
• Exact Mass: 492.13
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1-c1ccc(C)cc1)c1cccc(O)c1
• InChI: InChI=1S/C25H22ClN5O2S/c1-16-6-12-21(13-7-16)31-24(18-8-10-20(26)11-9-18)29-30-25(31)34-15-23(33)28-27-17(2)19-4-3-5-22(32)14-19/h3-14H,15H2,1-2H3,(H2,28,32,33)/p+1
• InChIKey: PCBSSWAPFXIFJS-UHFFFAOYSA-O
• XLogP: 4.65
• TPSA: 94.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.01
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide (CID 4240673) is 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1-c1ccc(C)cc1)c1cccc(O)c1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide?

The InChIKey is PCBSSWAPFXIFJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22ClN5O2S/c1-16-6-12-21(13-7-16)31-24(18-8-10-20(26)11-9-18)29-30-25(31)34-15-23(33)28-27-17(2)19-4-3-5-22(32)14-19/h3-14H,15H2,1-2H3,(H2,28,32,33)/p+1.

What are the key properties of 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide?

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 493.01 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 4240673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).